data_A0Q # _chem_comp.id A0Q _chem_comp.name "5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-09 _chem_comp.pdbx_modified_date 2017-10-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 402.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5OP2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal A0Q C1 C1 C 0 1 Y N N 0.980 -4.625 19.452 -1.571 -0.257 0.300 C1 A0Q 1 A0Q C2 C2 C 0 1 Y N N 1.951 -4.948 18.548 -0.192 -0.054 0.206 C2 A0Q 2 A0Q C3 C3 C 0 1 Y N N 1.582 -5.768 17.478 0.314 1.251 0.130 C3 A0Q 3 A0Q C4 C4 C 0 1 Y N N 0.285 -6.225 17.385 -0.556 2.330 0.148 C4 A0Q 4 A0Q C5 C5 C 0 1 Y N N -0.719 -5.877 18.316 -1.918 2.123 0.240 C5 A0Q 5 A0Q C6 C6 C 0 1 Y N N -0.340 -5.061 19.376 -2.428 0.831 0.311 C6 A0Q 6 A0Q O7 O1 O 0 1 N N N 2.539 -6.103 16.572 1.653 1.457 0.039 O7 A0Q 7 A0Q C8 C7 C 0 1 N N N 2.238 -7.036 15.434 2.096 2.813 -0.035 C8 A0Q 8 A0Q C9 C8 C 0 1 Y N N 3.663 -7.344 14.866 3.600 2.845 -0.130 C9 A0Q 9 A0Q N10 N1 N 0 1 N N N -1.266 -4.706 20.442 -3.810 0.630 0.404 N10 A0Q 10 A0Q C11 C9 C 0 1 N N N 3.349 -4.443 18.774 0.727 -1.207 0.188 C11 A0Q 11 A0Q N12 N2 N 0 1 N N N 4.397 -4.977 18.062 0.237 -2.461 0.262 N12 A0Q 12 A0Q O13 O2 O 0 1 N N N 3.532 -3.555 19.604 1.927 -1.028 0.107 O13 A0Q 13 A0Q C14 C10 C 0 1 Y N N 5.719 -4.507 17.854 1.099 -3.557 0.147 C14 A0Q 14 A0Q C15 C11 C 0 1 Y N N 6.278 -3.449 18.487 2.392 -3.496 0.660 C15 A0Q 15 A0Q C16 C12 C 0 1 Y N N 7.557 -3.013 18.240 3.207 -4.607 0.522 C16 A0Q 16 A0Q C17 C13 C 0 1 Y N N 8.328 -3.661 17.283 2.716 -5.731 -0.116 C17 A0Q 17 A0Q N18 N3 N 0 1 Y N N 7.798 -4.736 16.688 1.486 -5.756 -0.592 N18 A0Q 18 A0Q C19 C14 C 0 1 Y N N 6.535 -5.142 16.903 0.675 -4.723 -0.477 C19 A0Q 19 A0Q C20 C15 C 0 1 Y N N 4.211 -6.464 13.929 4.365 2.895 1.021 C20 A0Q 20 A0Q C21 C16 C 0 1 Y N N 5.505 -6.670 13.417 5.744 2.919 0.934 C21 A0Q 21 A0Q C22 C17 C 0 1 Y N N 6.273 -7.783 13.808 6.359 2.893 -0.304 C22 A0Q 22 A0Q C23 C18 C 0 1 Y N N 5.702 -8.661 14.758 5.595 2.842 -1.455 C23 A0Q 23 A0Q C24 C19 C 0 1 Y N N 4.413 -8.456 15.271 4.215 2.819 -1.368 C24 A0Q 24 A0Q C25 C20 C 0 1 N N N -0.678 -4.220 21.721 -4.291 -0.235 -0.682 C25 A0Q 25 A0Q C26 C21 C 0 1 N N N -1.718 -3.443 22.562 -5.788 -0.494 -0.500 C26 A0Q 26 A0Q N27 N4 N 0 1 N N N -2.926 -4.240 22.673 -6.507 0.788 -0.493 N27 A0Q 27 A0Q C28 C22 C 0 1 N N N -3.530 -4.421 21.340 -6.026 1.652 0.594 C28 A0Q 28 A0Q C29 C23 C 0 1 N N N -2.631 -5.259 20.469 -4.529 1.912 0.411 C29 A0Q 29 A0Q C30 C24 C 0 1 N N N -3.844 -3.551 23.602 -7.958 0.577 -0.395 C30 A0Q 30 A0Q H1 H1 H 0 1 N N N 1.254 -3.989 20.281 -1.968 -1.259 0.359 H1 A0Q 31 A0Q H2 H2 H 0 1 N N N 0.025 -6.878 16.565 -0.167 3.336 0.089 H2 A0Q 32 A0Q H3 H3 H 0 1 N N N -1.735 -6.229 18.209 -2.590 2.968 0.254 H3 A0Q 33 A0Q H4 H4 H 0 1 N N N 1.605 -6.550 14.677 1.666 3.289 -0.917 H4 A0Q 34 A0Q H5 H5 H 0 1 N N N 1.745 -7.952 15.791 1.777 3.349 0.859 H5 A0Q 35 A0Q H6 H6 H 0 1 N N N 4.192 -5.847 17.613 -0.713 -2.603 0.396 H6 A0Q 36 A0Q H7 H7 H 0 1 N N N 5.689 -2.921 19.223 2.750 -2.605 1.154 H7 A0Q 37 A0Q H8 H8 H 0 1 N N N 7.960 -2.173 18.786 4.216 -4.596 0.908 H8 A0Q 38 A0Q H9 H9 H 0 1 N N N 9.317 -3.310 17.029 3.348 -6.599 -0.227 H9 A0Q 39 A0Q H10 H10 H 0 1 N N N 6.140 -5.971 16.335 -0.326 -4.782 -0.878 H10 A0Q 40 A0Q H11 H11 H 0 1 N N N 3.634 -5.615 13.594 3.884 2.916 1.988 H11 A0Q 41 A0Q H12 H12 H 0 1 N N N 5.916 -5.962 12.712 6.341 2.959 1.833 H12 A0Q 42 A0Q H13 H13 H 0 1 N N N 7.257 -7.959 13.399 7.437 2.912 -0.372 H13 A0Q 43 A0Q H14 H14 H 0 1 N N N 6.274 -9.512 15.098 6.075 2.821 -2.422 H14 A0Q 44 A0Q H15 H15 H 0 1 N N N 3.997 -9.157 15.980 3.618 2.775 -2.266 H15 A0Q 45 A0Q H16 H16 H 0 1 N N N -0.321 -5.083 22.302 -4.121 0.257 -1.640 H16 A0Q 46 A0Q H17 H17 H 0 1 N N N 0.169 -3.555 21.496 -3.752 -1.182 -0.659 H17 A0Q 47 A0Q H18 H18 H 0 1 N N N -1.311 -3.249 23.565 -6.153 -1.111 -1.321 H18 A0Q 48 A0Q H19 H19 H 0 1 N N N -1.951 -2.487 22.070 -5.955 -1.010 0.446 H19 A0Q 49 A0Q H21 H21 H 0 1 N N N -3.676 -3.437 20.871 -6.565 2.600 0.570 H21 A0Q 50 A0Q H22 H22 H 0 1 N N N -4.503 -4.923 21.447 -6.196 1.161 1.552 H22 A0Q 51 A0Q H23 H23 H 0 1 N N N -3.034 -5.276 19.446 -4.164 2.529 1.232 H23 A0Q 52 A0Q H24 H24 H 0 1 N N N -2.597 -6.284 20.866 -4.362 2.428 -0.534 H24 A0Q 53 A0Q H25 H25 H 0 1 N N N -3.357 -3.436 24.582 -8.186 0.043 0.528 H25 A0Q 54 A0Q H26 H26 H 0 1 N N N -4.096 -2.559 23.199 -8.465 1.541 -0.392 H26 A0Q 55 A0Q H27 H27 H 0 1 N N N -4.763 -4.145 23.717 -8.298 -0.010 -1.248 H27 A0Q 56 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal A0Q C21 C22 DOUB Y N 1 A0Q C21 C20 SING Y N 2 A0Q C22 C23 SING Y N 3 A0Q C20 C9 DOUB Y N 4 A0Q C23 C24 DOUB Y N 5 A0Q C9 C24 SING Y N 6 A0Q C9 C8 SING N N 7 A0Q C8 O7 SING N N 8 A0Q O7 C3 SING N N 9 A0Q N18 C19 DOUB Y N 10 A0Q N18 C17 SING Y N 11 A0Q C19 C14 SING Y N 12 A0Q C17 C16 DOUB Y N 13 A0Q C4 C3 DOUB Y N 14 A0Q C4 C5 SING Y N 15 A0Q C3 C2 SING Y N 16 A0Q C14 N12 SING N N 17 A0Q C14 C15 DOUB Y N 18 A0Q N12 C11 SING N N 19 A0Q C16 C15 SING Y N 20 A0Q C5 C6 DOUB Y N 21 A0Q C2 C11 SING N N 22 A0Q C2 C1 DOUB Y N 23 A0Q C11 O13 DOUB N N 24 A0Q C6 C1 SING Y N 25 A0Q C6 N10 SING N N 26 A0Q N10 C29 SING N N 27 A0Q N10 C25 SING N N 28 A0Q C29 C28 SING N N 29 A0Q C28 N27 SING N N 30 A0Q C25 C26 SING N N 31 A0Q C26 N27 SING N N 32 A0Q N27 C30 SING N N 33 A0Q C1 H1 SING N N 34 A0Q C4 H2 SING N N 35 A0Q C5 H3 SING N N 36 A0Q C8 H4 SING N N 37 A0Q C8 H5 SING N N 38 A0Q N12 H6 SING N N 39 A0Q C15 H7 SING N N 40 A0Q C16 H8 SING N N 41 A0Q C17 H9 SING N N 42 A0Q C19 H10 SING N N 43 A0Q C20 H11 SING N N 44 A0Q C21 H12 SING N N 45 A0Q C22 H13 SING N N 46 A0Q C23 H14 SING N N 47 A0Q C24 H15 SING N N 48 A0Q C25 H16 SING N N 49 A0Q C25 H17 SING N N 50 A0Q C26 H18 SING N N 51 A0Q C26 H19 SING N N 52 A0Q C28 H21 SING N N 53 A0Q C28 H22 SING N N 54 A0Q C29 H23 SING N N 55 A0Q C29 H24 SING N N 56 A0Q C30 H25 SING N N 57 A0Q C30 H26 SING N N 58 A0Q C30 H27 SING N N 59 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor A0Q InChI InChI 1.03 "InChI=1S/C24H26N4O2/c1-27-12-14-28(15-13-27)21-9-10-23(30-18-19-6-3-2-4-7-19)22(16-21)24(29)26-20-8-5-11-25-17-20/h2-11,16-17H,12-15,18H2,1H3,(H,26,29)" A0Q InChIKey InChI 1.03 QGEBKIOJSNPDFE-UHFFFAOYSA-N A0Q SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4" A0Q SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4" A0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3cccnc3)OCc4ccccc4" A0Q SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3cccnc3)OCc4ccccc4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A0Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0Q "Create component" 2017-08-09 EBI A0Q "Initial release" 2017-10-25 RCSB #